WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity
Stoichiometry	C5H9(1+)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-195.625793103 Hartree
Dipole Moment	1.3941 Debye
Server	default (2770078)
CPU time	25 sec

Rotational Constants

Molecular Orbitals

Display Range		- / 93
Orbital	Symmetry	Occupancy	Energy	Actions
1	-	2	-10.50008 Hartree
2	-	2	-10.44003 Hartree
3	-	2	-10.41811 Hartree
4	-	2	-10.38852 Hartree
5	-	2	-10.36425 Hartree
6	-	2	-1.03434 Hartree
7	-	2	-0.96653 Hartree
8	-	2	-0.88576 Hartree
9	-	2	-0.81125 Hartree
10	-	2	-0.77116 Hartree
11	-	2	-0.68465 Hartree
12	-	2	-0.64200 Hartree
13	-	2	-0.62019 Hartree
14	-	2	-0.60432 Hartree
15	-	2	-0.59974 Hartree
16	-	2	-0.58486 Hartree
17	-	2	-0.55777 Hartree
18	-	2	-0.54908 Hartree
19	-	2	-0.50180 Hartree
20	-	0	-0.33157 Hartree
21	-	0	-0.17265 Hartree
22	-	0	-0.08313 Hartree
23	-	0	-0.06884 Hartree
24	-	0	-0.05491 Hartree
25	-	0	-0.04289 Hartree
26	-	0	-0.02813 Hartree
27	-	0	-0.00824 Hartree
28	-	0	0.00364 Hartree
29	-	0	0.02678 Hartree
30	-	0	0.03666 Hartree
31	-	0	0.05041 Hartree
32	-	0	0.05203 Hartree
33	-	0	0.10675 Hartree
34	-	0	0.15510 Hartree
35	-	0	0.26918 Hartree
36	-	0	0.32236 Hartree
37	-	0	0.32517 Hartree
38	-	0	0.35902 Hartree
39	-	0	0.36673 Hartree
40	-	0	0.37538 Hartree
41	-	0	0.40114 Hartree
42	-	0	0.41159 Hartree
43	-	0	0.45209 Hartree
44	-	0	0.49635 Hartree
45	-	0	0.49992 Hartree
46	-	0	0.53336 Hartree
47	-	0	0.55593 Hartree
48	-	0	0.57038 Hartree
49	-	0	0.64004 Hartree
50	-	0	0.68267 Hartree
51	-	0	0.69155 Hartree
52	-	0	0.69828 Hartree
53	-	0	0.71299 Hartree
54	-	0	0.72174 Hartree
55	-	0	0.75002 Hartree
56	-	0	0.76983 Hartree
57	-	0	0.78274 Hartree
58	-	0	0.80662 Hartree
59	-	0	0.91391 Hartree
60	-	0	0.92671 Hartree
61	-	0	1.04415 Hartree
62	-	0	1.14277 Hartree
63	-	0	1.17320 Hartree
64	-	0	1.18251 Hartree
65	-	0	1.19648 Hartree
66	-	0	1.24336 Hartree
67	-	0	1.37288 Hartree
68	-	0	1.49284 Hartree
69	-	0	1.58224 Hartree
70	-	0	1.64574 Hartree
71	-	0	1.66720 Hartree
72	-	0	1.68494 Hartree
73	-	0	1.75521 Hartree
74	-	0	1.80427 Hartree
75	-	0	1.86326 Hartree
76	-	0	1.94071 Hartree
77	-	0	1.94675 Hartree
78	-	0	1.97477 Hartree
79	-	0	2.04118 Hartree
80	-	0	2.05841 Hartree
81	-	0	2.12735 Hartree
82	-	0	2.14188 Hartree
83	-	0	2.24172 Hartree
84	-	0	2.25790 Hartree
85	-	0	2.36925 Hartree
86	-	0	2.44717 Hartree
87	-	0	2.63330 Hartree
88	-	0	2.71153 Hartree
89	-	0	3.79970 Hartree
90	-	0	3.91609 Hartree
91	-	0	4.01441 Hartree
92	-	0	4.11833 Hartree
93	-	0	4.23685 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom	Symbol	Charge
1	C	-0.76617
2	C	0.21441
3	C	-0.32486
4	C	0.05523
5	C	-0.73620
6	H	0.27879
7	H	0.28920
8	H	0.28920
9	H	0.25917
10	H	0.27720
11	H	0.26237
12	H	0.28600
13	H	0.30783
14	H	0.30783

Natural Atomic Orbitals

Display Range		- / 93
Orbital	Description	Occupancy	Energy	Actions
1	C1 Cor(1S)	1.999399701	-10.262937266 Hartree
2	C1 Val(2S)	1.145204519	-0.485909372 Hartree
3	C1 Ryd(3S)	0.000361225	1.033430747 Hartree
4	C1 Ryd(4S)	0.000008896	4.022138919 Hartree
5	C1 Val(2p)	1.303306416	-0.293296819 Hartree
6	C1 Ryd(3p)	0.003138914	0.484758282 Hartree
7	C1 Val(2p)	1.043365608	-0.287131702 Hartree
8	C1 Ryd(3p)	0.001621523	0.356782635 Hartree
9	C1 Val(2p)	1.266437050	-0.294216918 Hartree
10	C1 Ryd(3p)	0.000269596	0.430176305 Hartree
11	C1 Ryd(3d)	0.000370745	1.758696546 Hartree
12	C1 Ryd(3d)	0.000810772	1.837438785 Hartree
13	C1 Ryd(3d)	0.000175113	1.685457768 Hartree
14	C1 Ryd(3d)	0.000932963	1.996665885 Hartree
15	C1 Ryd(3d)	0.000763130	1.916007191 Hartree
16	C2 Cor(1S)	1.999400529	-10.383721103 Hartree
17	C2 Val(2S)	1.111541519	-0.528996440 Hartree
18	C2 Ryd(3S)	0.000616173	0.739775769 Hartree
19	C2 Ryd(4S)	0.000013308	3.885305156 Hartree
20	C2 Val(2p)	1.120589014	-0.287730493 Hartree
21	C2 Ryd(3p)	0.001631438	0.560157612 Hartree
22	C2 Val(2p)	1.063527397	-0.291886339 Hartree
23	C2 Ryd(3p)	0.003566182	0.603647902 Hartree
24	C2 Val(2p)	0.480707795	-0.345425376 Hartree
25	C2 Ryd(3p)	0.000714016	0.382970672 Hartree
26	C2 Ryd(3d)	0.001281256	1.979531997 Hartree
27	C2 Ryd(3d)	0.000232981	1.520656464 Hartree
28	C2 Ryd(3d)	0.000508178	1.584720880 Hartree
29	C2 Ryd(3d)	0.000809594	1.996189556 Hartree
30	C2 Ryd(3d)	0.000454605	1.875602436 Hartree
31	C3 Cor(1S)	1.998860937	-10.275958535 Hartree
32	C3 Val(2S)	1.010531287	-0.422567006 Hartree
33	C3 Ryd(3S)	0.001578165	0.764792268 Hartree
34	C3 Ryd(4S)	0.000047800	3.921206515 Hartree
35	C3 Val(2p)	1.151227644	-0.285168552 Hartree
36	C3 Ryd(3p)	0.004477418	0.811648523 Hartree
37	C3 Val(2p)	1.128649016	-0.281913264 Hartree
38	C3 Ryd(3p)	0.005451469	0.569029135 Hartree
39	C3 Val(2p)	1.021008297	-0.329173691 Hartree
40	C3 Ryd(3p)	0.000170347	0.411634014 Hartree
41	C3 Ryd(3d)	0.000883249	2.111172443 Hartree
42	C3 Ryd(3d)	0.000234354	1.563226292 Hartree
43	C3 Ryd(3d)	0.000466038	1.721238222 Hartree
44	C3 Ryd(3d)	0.000823900	2.183345231 Hartree
45	C3 Ryd(3d)	0.000453758	1.992118560 Hartree
46	C4 Cor(1S)	1.998932491	-10.291653218 Hartree
47	C4 Val(2S)	1.015460731	-0.423718474 Hartree
48	C4 Ryd(3S)	0.001473800	0.812479723 Hartree
49	C4 Ryd(4S)	0.000043953	3.893923672 Hartree
50	C4 Val(2p)	1.159395235	-0.266550477 Hartree
51	C4 Ryd(3p)	0.004934418	0.796408643 Hartree
52	C4 Val(2p)	1.102132196	-0.254130855 Hartree
53	C4 Ryd(3p)	0.002785652	0.440916576 Hartree
54	C4 Val(2p)	0.655469888	-0.311961045 Hartree
55	C4 Ryd(3p)	0.000634421	0.403376471 Hartree
56	C4 Ryd(3d)	0.000807302	2.105775124 Hartree
57	C4 Ryd(3d)	0.000293786	1.568801845 Hartree
58	C4 Ryd(3d)	0.000959720	1.715584626 Hartree
59	C4 Ryd(3d)	0.001009030	2.153306818 Hartree
60	C4 Ryd(3d)	0.000436168	1.979206465 Hartree
61	C5 Cor(1S)	1.999423062	-10.239108817 Hartree
62	C5 Val(2S)	1.134810447	-0.452593524 Hartree
63	C5 Ryd(3S)	0.000306995	1.063466126 Hartree
64	C5 Ryd(4S)	0.000007931	4.045979097 Hartree
65	C5 Val(2p)	1.095036835	-0.259299038 Hartree
66	C5 Ryd(3p)	0.001599842	0.394118883 Hartree
67	C5 Val(2p)	1.234344637	-0.264983561 Hartree
68	C5 Ryd(3p)	0.003228748	0.492651989 Hartree
69	C5 Val(2p)	1.263967412	-0.267653320 Hartree
70	C5 Ryd(3p)	0.000408726	0.453019760 Hartree
71	C5 Ryd(3d)	0.000600999	1.901836368 Hartree
72	C5 Ryd(3d)	0.000646066	1.934691692 Hartree
73	C5 Ryd(3d)	0.000421902	1.638630151 Hartree
74	C5 Ryd(3d)	0.000673424	1.911736065 Hartree
75	C5 Ryd(3d)	0.000725953	1.944540501 Hartree
76	H6 Val(1S)	0.720725096	-0.049680087 Hartree
77	H6 Ryd(2S)	0.000484268	0.484605568 Hartree
78	H7 Val(1S)	0.710275433	-0.064862457 Hartree
79	H7 Ryd(2S)	0.000520069	0.481643791 Hartree
80	H8 Val(1S)	0.710275433	-0.064862457 Hartree
81	H8 Ryd(2S)	0.000520069	0.481643791 Hartree
82	H9 Val(1S)	0.739852386	-0.097949207 Hartree
83	H9 Ryd(2S)	0.000980158	0.405878959 Hartree
84	H10 Val(1S)	0.721947258	-0.088630684 Hartree
85	H10 Ryd(2S)	0.000855956	0.409721271 Hartree
86	H11 Val(1S)	0.736886870	-0.114690334 Hartree
87	H11 Ryd(2S)	0.000747314	0.370774436 Hartree
88	H12 Val(1S)	0.713460310	-0.066821248 Hartree
89	H12 Ryd(2S)	0.000540908	0.468461647 Hartree
90	H13 Val(1S)	0.691749377	-0.080627796 Hartree
91	H13 Ryd(2S)	0.000417057	0.462158521 Hartree
92	H14 Val(1S)	0.691749377	-0.080627796 Hartree
93	H14 Ryd(2S)	0.000417057	0.462158521 Hartree

Natural Hybrid Orbitals

Display Range		- / 93
Orbital	Description	Occupancy	Energy	Actions
1	BD(1)C1(C2) 1s(24.02%)p3.16(75.92%)d0.00(0.06%)	0.964540148	-0.320261230 Hartree
2	BD(1)C2(C1) 2s(34.15%)p1.93(65.81%)d0.00(0.04%)	1.032599669	-0.356892216 Hartree
3	BD(1)C1(H12) 1s(25.57%)p2.91(74.38%)d0.00(0.06%)	1.279622300	-0.335765808 Hartree
4	BD(1)H12(C1) 12s(100.00%)	0.713460243	-0.066640495 Hartree
5	BD(1)C1(H13) 1s(25.21%)p2.96(74.73%)d0.00(0.06%)	1.259518562	-0.342745391 Hartree
6	BD(1)H13(C1) 13s(100.00%)	0.691749352	-0.080516666 Hartree
7	BD(1)C1(H14) 1s(25.21%)p2.96(74.73%)d0.00(0.06%)	1.259518562	-0.342745391 Hartree
8	BD(1)H14(C1) 14s(100.00%)	0.691749352	-0.080516666 Hartree
9	BD(1)C2(C3) 2s(33.17%)p2.01(66.78%)d0.00(0.05%)	1.003811264	-0.345970705 Hartree
10	BD(1)C3(C2) 3s(29.02%)p2.44(70.93%)d0.00(0.04%)	1.003114051	-0.339570092 Hartree
11	BD(1)C2(H11) 2s(32.64%)p2.06(67.28%)d0.00(0.08%)	1.261873440	-0.393496432 Hartree
12	BD(1)H11(C2) 11s(100.00%)	0.736883894	-0.113581729 Hartree
13	BD(1)C3(C4) 3s(38.92%)p1.57(61.03%)d0.00(0.05%)	1.015461769	-0.261419224 Hartree
14	BD(1)C4(C3) 4s(37.93%)p1.64(62.02%)d0.00(0.06%)	0.984600269	-0.240147028 Hartree
15	BD(2)C3(C4) 3s(0.00%)p1.00(99.94%)d0.00(0.06%)	1.021749055	-0.329082508 Hartree
16	BD(2)C4(C3) 4s(0.00%)p1.00(99.86%)d0.00(0.14%)	0.656153044	-0.310213123 Hartree
17	BD(1)C3(H10) 3s(32.09%)p2.11(67.86%)d0.00(0.05%)	1.275763298	-0.368753920 Hartree
18	BD(1)H10(C3) 10s(100.00%)	0.721941422	-0.087088896 Hartree
19	BD(1)C4(C5) 4s(32.11%)p2.11(67.86%)d0.00(0.03%)	1.040595699	-0.324311788 Hartree
20	BD(1)C5(C4) 5s(24.40%)p3.10(75.54%)d0.00(0.06%)	0.951095123	-0.283952639 Hartree
21	BD(1)C4(H9) 4s(30.00%)p2.33(69.94%)d0.00(0.06%)	1.256275501	-0.360419501 Hartree
22	BD(1)H9(C4) 9s(100.00%)	0.739845841	-0.096326444 Hartree
23	BD(1)C5(H6) 5s(25.26%)p2.96(74.68%)d0.00(0.06%)	1.273525581	-0.310295980 Hartree
24	BD(1)H6(C5) 6s(100.00%)	0.720725095	-0.049661291 Hartree
25	BD(1)C5(H7) 5s(25.16%)p2.97(74.78%)d0.00(0.06%)	1.254079036	-0.316091993 Hartree
26	BD(1)H7(C5) 7s(100.00%)	0.710275384	-0.064707987 Hartree
27	BD(1)C5(H8) 5s(25.16%)p2.97(74.78%)d0.00(0.06%)	1.254079036	-0.316091993 Hartree
28	BD(1)H8(C5) 8s(100.00%)	0.710275384	-0.064707987 Hartree
29	CR(1)C1 s(100.00%)p0.00(0.00%)	1.999398692	-10.262900993 Hartree
30	CR(1)C2 s(100.00%)p0.00(0.00%)	1.999400563	-10.383802913 Hartree
31	CR(1)C3 s(100.00%)p0.00(0.00%)	1.998866702	-10.276408999 Hartree
32	CR(1)C4 s(100.00%)p0.00(0.00%)	1.998939931	-10.292056773 Hartree
33	CR(1)C5 s(100.00%)p0.00(0.00%)	1.999421589	-10.238959179 Hartree
34	LP*(1)C2 s(0.00%)p1.00(99.95%)d0.00(0.05%)	0.480943308	-0.344784052 Hartree
35	RY*(1)C1 s(0.30%)p99.99(94.03%)d18.83(5.66%)	0.002898882	0.577559853 Hartree
36	RY*(2)C1 s(8.10%)p11.35(91.89%)d0.00(0.01%)	0.000331247	0.435472609 Hartree
37	RY*(3)C1 s(0.00%)p1.00(62.01%)d0.61(37.99%)	0.000304071	0.954203133 Hartree
38	RY*(4)C1 s(98.95%)p0.01(1.05%)d0.00(0.00%)	0.000005136	3.988430610 Hartree
39	RY*(5)C1 s(92.64%)p0.08(7.36%)d0.00(0.00%)	0.000011293	0.976454496 Hartree
40	RY*(6)C1 s(0.00%)p1.00(0.10%)d99.99(99.90%)	0.000012453	1.963267536 Hartree
41	RY*(7)C1 s(0.00%)p1.00(0.42%)d99.99(99.58%)	0.000000036	1.795910997 Hartree
42	RY*(8)C1 s(0.00%)p1.00(37.64%)d1.66(62.36%)	0.000000165	1.199370461 Hartree
43	RY*(9)C1 s(0.01%)p99.99(5.56%)d99.99(94.43%)	0.000001426	1.710578336 Hartree
44	RY*(10)C1 s(0.00%)p1.00(0.16%)d99.99(99.83%)	0.000003198	1.901231767 Hartree
45	RY*(1)C2 s(5.49%)p16.08(88.24%)d1.14(6.27%)	0.004190113	0.800320532 Hartree
46	RY*(2)C2 s(0.00%)p1.00(57.39%)d0.74(42.61%)	0.001206469	0.884329747 Hartree
47	RY*(3)C2 s(0.19%)p99.99(79.21%)d99.99(20.60%)	0.001007947	0.823415162 Hartree
48	RY*(4)C2 s(75.05%)p0.14(10.83%)d0.19(14.12%)	0.000361180	0.885886254 Hartree
49	RY*(5)C2 s(18.65%)p0.88(16.39%)d3.48(64.96%)	0.000134417	1.514679185 Hartree
50	RY*(6)C2 s(10.25%)p0.37(3.80%)d8.38(85.95%)	0.000046294	2.080741001 Hartree
51	RY*(7)C2 s(0.00%)p1.00(42.09%)d1.38(57.91%)	0.000013194	1.102408306 Hartree
52	RY*(8)C2 s(87.34%)p0.01(0.87%)d0.13(11.79%)	0.000000429	3.581741876 Hartree
53	RY*(9)C2 s(0.00%)p1.00(0.57%)d99.99(99.43%)	-0.000000000	1.500968641 Hartree
54	RY*(10)C2 s(3.08%)p0.26(0.79%)d31.23(96.13%)	0.000005699	1.941254312 Hartree
55	RY*(1)C3 s(2.44%)p37.26(90.91%)d2.72(6.65%)	0.005342479	0.922903246 Hartree
56	RY*(2)C3 s(2.79%)p33.12(92.56%)d1.66(4.64%)	0.003896425	0.652689030 Hartree
57	RY*(3)C3 s(89.60%)p0.06(5.21%)d0.06(5.18%)	0.000389894	0.850549940 Hartree
58	RY*(4)C3 s(0.00%)p1.00(40.04%)d1.50(59.96%)	0.000088376	1.176692732 Hartree
59	RY*(5)C3 s(36.20%)p0.04(1.50%)d1.72(62.30%)	0.000091837	2.492023577 Hartree
60	RY*(6)C3 s(0.00%)p1.00(51.79%)d0.93(48.21%)	0.000041605	1.063271281 Hartree
61	RY*(7)C3 s(14.16%)p0.56(7.97%)d5.50(77.87%)	0.000036666	2.216316492 Hartree
62	RY*(8)C3 s(52.34%)p0.04(1.99%)d0.87(45.68%)	0.000010746	3.127356729 Hartree
63	RY*(9)C3 s(2.43%)p0.01(0.03%)d40.14(97.54%)	0.000010777	2.072018539 Hartree
64	RY*(10)C3 s(0.00%)p1.00(8.23%)d11.15(91.77%)	-0.000000000	1.456043331 Hartree
65	RY*(1)C4 s(4.90%)p17.62(86.33%)d1.79(8.77%)	0.004530419	0.934188363 Hartree
66	RY*(2)C4 s(5.64%)p16.56(93.40%)d0.17(0.96%)	0.001765340	0.511030464 Hartree
67	RY*(3)C4 s(0.00%)p1.00(54.84%)d0.82(45.16%)	0.001199624	0.961599476 Hartree
68	RY*(4)C4 s(54.87%)p0.15(8.30%)d0.67(36.84%)	0.000519198	1.285065008 Hartree
69	RY*(5)C4 s(41.13%)p0.08(3.25%)d1.35(55.61%)	0.000144750	1.710934748 Hartree
70	RY*(6)C4 s(27.65%)p0.18(4.88%)d2.44(67.47%)	0.000032087	2.579128135 Hartree
71	RY*(7)C4 s(0.00%)p1.00(31.52%)d2.17(68.48%)	0.000003942	1.240331069 Hartree
72	RY*(8)C4 s(0.00%)p1.00(13.78%)d6.26(86.22%)	0.000001205	1.484084475 Hartree
73	RY*(9)C4 s(61.96%)p0.06(3.81%)d0.55(34.23%)	0.000001781	3.103934061 Hartree
74	RY*(10)C4 s(3.81%)p0.06(0.21%)d25.18(95.98%)	0.000006001	2.038618307 Hartree
75	RY*(1)C5 s(1.66%)p55.86(92.86%)d3.30(5.48%)	0.003036446	0.604220566 Hartree
76	RY*(2)C5 s(0.00%)p1.00(70.10%)d0.43(29.90%)	0.000527847	0.861889012 Hartree
77	RY*(3)C5 s(13.34%)p6.45(86.05%)d0.05(0.61%)	0.000398914	0.503321618 Hartree
78	RY*(4)C5 s(99.54%)p0.00(0.46%)d0.00(0.00%)	0.000005538	4.023722728 Hartree
79	RY*(5)C5 s(85.20%)p0.17(14.80%)d0.00(0.00%)	0.000010528	0.951577345 Hartree
80	RY*(6)C5 s(0.00%)p1.00(1.60%)d61.59(98.40%)	0.000010950	1.889176098 Hartree
81	RY*(7)C5 s(0.00%)p1.00(26.01%)d2.84(73.99%)	0.000000242	1.491345972 Hartree
82	RY*(8)C5 s(0.00%)p1.00(3.96%)d24.25(96.04%)	0.000000004	1.669029067 Hartree
83	RY*(9)C5 s(0.27%)p15.66(4.20%)d99.99(95.53%)	0.000009211	1.838232634 Hartree
84	RY*(10)C5 s(0.00%)p1.00(0.17%)d99.99(99.83%)	0.000002933	1.929909117 Hartree
85	RY*(1)H6 s(100.00%)	0.000484268	0.484586771 Hartree
86	RY*(1)H7 s(100.00%)	0.000520118	0.481489321 Hartree
87	RY*(1)H8 s(100.00%)	0.000520118	0.481489321 Hartree
88	RY*(1)H9 s(100.00%)	0.000986703	0.404256197 Hartree
89	RY*(1)H10 s(100.00%)	0.000861792	0.408179483 Hartree
90	RY*(1)H11 s(100.00%)	0.000750290	0.369665831 Hartree
91	RY*(1)H12 s(100.00%)	0.000540975	0.468280895 Hartree
92	RY*(1)H13 s(100.00%)	0.000417082	0.462047391 Hartree
93	RY*(1)H14 s(100.00%)	0.000417082	0.462047391 Hartree

Natural Bond Orbitals

Display Range		- / 93
Orbital	Description	NHOs	Occupancy	Energy	Actions
1	BD(1)C1-C2	6094, 6095	1.994717176	-0.832972845 Hartree
2	BD(1)C1-H12	6096, 6097	1.989846699	-0.692196031 Hartree
3	BD(1)C1-H13	6098, 6099	1.947428986	-0.699539025 Hartree
4	BD(1)C1-H14	6100, 6101	1.947428986	-0.699539025 Hartree
5	BD(1)C2-C3	6102, 6103	1.985993075	-0.846545136 Hartree
6	BD(1)C2-H11	6104, 6105	1.990302314	-0.777073546 Hartree
7	BD(1)C3-C4	6106, 6107	1.988998279	-0.990676221 Hartree
8	BD(2)C3-C4	6108, 6109	1.630176095	-0.481731514 Hartree
9	BD(1)C3-H10	6110, 6111	1.980836625	-0.731543109 Hartree
10	BD(1)C4-C5	6112, 6113	1.983452540	-0.795411439 Hartree
11	BD(1)C4-H9	6114, 6115	1.980762501	-0.737029951 Hartree
12	BD(1)C5-H6	6116, 6117	1.991666720	-0.669369549 Hartree
13	BD(1)C5-H7	6118, 6119	1.960469687	-0.677043089 Hartree
14	BD(1)C5-H8	6120, 6121	1.960469687	-0.677043089 Hartree
15	CR(1)C1	6122	1.999398692	-10.262900993 Hartree
16	CR(1)C2	6123	1.999400563	-10.383802913 Hartree
17	CR(1)C3	6124	1.998866702	-10.276408999 Hartree
18	CR(1)C4	6125	1.998939931	-10.292056773 Hartree
19	CR(1)C5	6126	1.999421589	-10.238959179 Hartree
20	LP*(1)C2	6127	0.480943308	-0.344784052 Hartree
21	RY*(1)C1	6128	0.002898882	0.577559853 Hartree
22	RY*(2)C1	6129	0.000331247	0.435472609 Hartree
23	RY*(3)C1	6130	0.000304071	0.954203133 Hartree
24	RY*(4)C1	6131	0.000005136	3.988430610 Hartree
25	RY*(5)C1	6132	0.000011293	0.976454496 Hartree
26	RY*(6)C1	6133	0.000012453	1.963267536 Hartree
27	RY*(7)C1	6134	0.000000036	1.795910997 Hartree
28	RY*(8)C1	6135	0.000000165	1.199370461 Hartree
29	RY*(9)C1	6136	0.000001426	1.710578336 Hartree
30	RY*(10)C1	6137	0.000003198	1.901231767 Hartree
31	RY*(1)C2	6138	0.004190113	0.800320532 Hartree
32	RY*(2)C2	6139	0.001206469	0.884329747 Hartree
33	RY*(3)C2	6140	0.001007947	0.823415162 Hartree
34	RY*(4)C2	6141	0.000361180	0.885886254 Hartree
35	RY*(5)C2	6142	0.000134417	1.514679185 Hartree
36	RY*(6)C2	6143	0.000046294	2.080741001 Hartree
37	RY*(7)C2	6144	0.000013194	1.102408306 Hartree
38	RY*(8)C2	6145	0.000000429	3.581741876 Hartree
39	RY*(9)C2	6146	-0.000000000	1.500968641 Hartree
40	RY*(10)C2	6147	0.000005699	1.941254312 Hartree
41	RY*(1)C3	6148	0.005342479	0.922903246 Hartree
42	RY*(2)C3	6149	0.003896425	0.652689030 Hartree
43	RY*(3)C3	6150	0.000389894	0.850549940 Hartree
44	RY*(4)C3	6151	0.000088376	1.176692732 Hartree
45	RY*(5)C3	6152	0.000091837	2.492023577 Hartree
46	RY*(6)C3	6153	0.000041605	1.063271281 Hartree
47	RY*(7)C3	6154	0.000036666	2.216316492 Hartree
48	RY*(8)C3	6155	0.000010746	3.127356729 Hartree
49	RY*(9)C3	6156	0.000010777	2.072018539 Hartree
50	RY*(10)C3	6157	0.000000000	1.456043331 Hartree
51	RY*(1)C4	6158	0.004530419	0.934188363 Hartree
52	RY*(2)C4	6159	0.001765340	0.511030464 Hartree
53	RY*(3)C4	6160	0.001199624	0.961599476 Hartree
54	RY*(4)C4	6161	0.000519198	1.285065008 Hartree
55	RY*(5)C4	6162	0.000144750	1.710934748 Hartree
56	RY*(6)C4	6163	0.000032087	2.579128135 Hartree
57	RY*(7)C4	6164	0.000003942	1.240331069 Hartree
58	RY*(8)C4	6165	0.000001205	1.484084475 Hartree
59	RY*(9)C4	6166	0.000001781	3.103934061 Hartree
60	RY*(10)C4	6167	0.000006001	2.038618307 Hartree
61	RY*(1)C5	6168	0.003036446	0.604220566 Hartree
62	RY*(2)C5	6169	0.000527847	0.861889012 Hartree
63	RY*(3)C5	6170	0.000398914	0.503321618 Hartree
64	RY*(4)C5	6171	0.000005538	4.023722728 Hartree
65	RY*(5)C5	6172	0.000010528	0.951577345 Hartree
66	RY*(6)C5	6173	0.000010950	1.889176098 Hartree
67	RY*(7)C5	6174	0.000000242	1.491345972 Hartree
68	RY*(8)C5	6175	0.000000004	1.669029067 Hartree
69	RY*(9)C5	6176	0.000009211	1.838232634 Hartree
70	RY*(10)C5	6177	0.000002933	1.929909117 Hartree
71	RY*(1)H6	6178	0.000484268	0.484586771 Hartree
72	RY*(1)H7	6179	0.000520118	0.481489321 Hartree
73	RY*(1)H8	6180	0.000520118	0.481489321 Hartree
74	RY*(1)H9	6181	0.000986703	0.404256197 Hartree
75	RY*(1)H10	6182	0.000861792	0.408179483 Hartree
76	RY*(1)H11	6183	0.000750290	0.369665831 Hartree
77	RY*(1)H12	6184	0.000540975	0.468280895 Hartree
78	RY*(1)H13	6185	0.000417082	0.462047391 Hartree
79	RY*(1)H14	6186	0.000417082	0.462047391 Hartree
80	BD*(1)C1-C2		0.002422641	0.155819399 Hartree
81	BD*(1)C1-H12		0.003235843	0.289789728 Hartree
82	BD*(1)C1-H13		0.003838927	0.276276969 Hartree
83	BD*(1)C1-H14		0.003838927	0.276276969 Hartree
84	BD*(1)C2-C3		0.020932238	0.161004339 Hartree
85	BD*(1)C2-H11		0.008455020	0.269995385 Hartree
86	BD*(1)C3-C4		0.011063758	0.489109969 Hartree
87	BD*(2)C3-C4		0.047726003	-0.157564116 Hartree
88	BD*(1)C3-H10		0.016868094	0.275700293 Hartree
89	BD*(1)C4-C5		0.008238281	0.187147012 Hartree
90	BD*(1)C4-H9		0.015358841	0.280284005 Hartree
91	BD*(1)C5-H6		0.002583955	0.309412279 Hartree
92	BD*(1)C5-H7		0.003884733	0.296243108 Hartree
93	BD*(1)C5-H8		0.003884733	0.296243108 Hartree

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